(4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one

C22H19F2NO2S — CID 10272252

IUPAC(4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2cccc(F)c2)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H19F2NO2S/c1-25-20(26)12-17(14-3-2-4-16(24)11-14)21(25)22(27)19-10-9-18(28-19)13-5-7-15(23)8-6-13/h2-11,17,21-22,27H,12H2,1H3/t17-,21-,22-/m1/s1
InChIKeyKHVFKZKYESMHPU-ZPMCFJSWSA-N
MW399.46 g/mol
LogP4.74
Rot. Bonds4

About (4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one

(4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one (PubChem CID 10272252) has the molecular formula C22H19F2NO2S and a molecular weight of 399.46 g/mol. Its IUPAC name is (4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one
PubChem CID10272252
Molecular FormulaC22H19F2NO2S
Molecular Weight399.46 g/mol
Exact Mass399.11
IUPAC Name(4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2cccc(F)c2)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H19F2NO2S/c1-25-20(26)12-17(14-3-2-4-16(24)11-14)21(25)22(27)19-10-9-18(28-19)13-5-7-15(23)8-6-13/h2-11,17,21-22,27H,12H2,1H3/t17-,21-,22-/m1/s1
InChIKeyKHVFKZKYESMHPU-ZPMCFJSWSA-N
XLogP4.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one (CID 10272252) is (4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one is CN1C(=O)C[C@H](c2cccc(F)c2)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one?
The InChIKey is KHVFKZKYESMHPU-ZPMCFJSWSA-N. The full InChI is InChI=1S/C22H19F2NO2S/c1-25-20(26)12-17(14-3-2-4-16(24)11-14)21(25)22(27)19-10-9-18(28-19)13-5-7-15(23)8-6-13/h2-11,17,21-22,27H,12H2,1H3/t17-,21-,22-/m1/s1.
What are the key properties of (4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one?
(4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one has a molecular weight of 399.46 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(3-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 10272252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).